(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H20N2O4S — CID 125132886

IUPAC(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C18H20N2O4S/c21-16(9-12-10-24-17(19-12)15-6-3-7-25-15)20-13-5-2-1-4-11(13)8-14(20)18(22)23/h3,6-7,10-11,13-14H,1-2,4-5,8-9H2,(H,22,23)/t11-,13-,14+/m1/s1
InChIKeyVIDRWKNVXKJUNA-BNOWGMLFSA-N
MW360.44 g/mol
LogP3.19
Rot. Bonds4

About (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125132886) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125132886
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Cc1coc(-c2cccs2)n1
InChIInChI=1S/C18H20N2O4S/c21-16(9-12-10-24-17(19-12)15-6-3-7-25-15)20-13-5-2-1-4-11(13)8-14(20)18(22)23/h3,6-7,10-11,13-14H,1-2,4-5,8-9H2,(H,22,23)/t11-,13-,14+/m1/s1
InChIKeyVIDRWKNVXKJUNA-BNOWGMLFSA-N
XLogP3.19
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholine-3-carboxylic acid
CID 119216735
1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167729
(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746
1-(3-aminopiperidin-1-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 119377508
(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144160
1-[(5S,7R)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 95612158
1-[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136952
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119635255
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119596982
1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136912
1-(2-methylcyclohexyl)-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]urea
CID 42930050
2-[(2S)-4-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 124702570

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125132886) is (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Cc1coc(-c2cccs2)n1.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VIDRWKNVXKJUNA-BNOWGMLFSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-16(9-12-10-24-17(19-12)15-6-3-7-25-15)20-13-5-2-1-4-11(13)8-14(20)18(22)23/h3,6-7,10-11,13-14H,1-2,4-5,8-9H2,(H,22,23)/t11-,13-,14+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125132886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).